3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide

C13H7BrF2N2O3 — CID 107517736

IUPAC3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ncccc1Br
InChIInChI=1S/C13H7BrF2N2O3/c14-8-2-1-5-17-11(8)12(19)18-7-3-4-9-10(6-7)21-13(15,16)20-9/h1-6H,(H,18,19)
InChIKeyIDUCZTRSBHOVHA-UHFFFAOYSA-N
MW357.11 g/mol
LogP3.42
Rot. Bonds2

About 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide

3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide (PubChem CID 107517736) has the molecular formula C13H7BrF2N2O3 and a molecular weight of 357.11 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
PubChem CID107517736
Molecular FormulaC13H7BrF2N2O3
Molecular Weight357.11 g/mol
Exact Mass355.96
IUPAC Name3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ncccc1Br
InChIInChI=1S/C13H7BrF2N2O3/c14-8-2-1-5-17-11(8)12(19)18-7-3-4-9-10(6-7)21-13(15,16)20-9/h1-6H,(H,18,19)
InChIKeyIDUCZTRSBHOVHA-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide (CID 107517736) is 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide?
The InChIKey is IDUCZTRSBHOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O3/c14-8-2-1-5-17-11(8)12(19)18-7-3-4-9-10(6-7)21-13(15,16)20-9/h1-6H,(H,18,19).
What are the key properties of 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide?
3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide has a molecular weight of 357.11 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 107517736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).